Dear Peter, diff case.inc old_case.inc gives empty output, so this is probably not the problem. In any case, it seems to work now, and I am sure that the problem was most likely a human mistake introduced by my.
David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 13 March 2013 09:12, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > It looks like an error in some input file and most likely it is the source > of the segmentation fault occuring later. > Best would be if you find the line number, where the READ-problem occurs. > (compiled with -traceback and ifort, not aix !) > > Since you mentioned core-holes: maybe case.inc got wrong when you introduced > the hole ??? > > Anyway, it seems to work now. > > PS: The knowledge of spin-polarization in w2web does not depend on the > directory, but the "Session" of w2web. So deleting all files in a directory, > but "reusing" the old project in w2web does not change the settings of w2web > (but you can modify this manually in the "Session management" section. But > in any case, -up is ignored for nn, sgroup,... > > > > On 03/13/2013 08:56 AM, David Holec wrote: >> >> Dear Laurence, >> >> Many thanks for your prompt response. To your seggestions: >> >> --> cat *.error: >> Error in MIXER >> Error in MIXER >> >> --> mixer mixer.def: >> 1525-097 A READ statement using decimal base input found the invalid >> digit '.' in the input file. The program will recover by assuming a >> zero in its place. >> Segmentation fault (core dumped) >> >> --> deleting *broyd* files didn't help. >> >> But, I have started the calculation from fresh (used only the struct >> file, deleted everything else in the directory), and after >> initialisation everything seems to be running fine now. I have no idea >> where and when I did something wrong, but apparently it was again the >> human factor. >> >> Hmm, just checking the difference between the \:log file from >> yesterday and today, I realise that yesterday all initialisation >> routines (nn, sgroup, etc.) were invoked with -up switch. I have no >> idea why (I used w2web in a fresh directory both yesterday and today). >> Could thins be the trouble maker? >> >> Thanks for your help! >> David >> -- >> Dr. David Holec >> Dept. of Physical Metallurgy and Materials Testing >> Montanuniversit?t Leoben >> Franz-Josef-Strasse 18 >> A-8700 Leoben >> Austria >> tel. +43-(0)3842-4024211 >> fax. +43-(0)3842-4024202 >> >> >> On 12 March 2013 18:37, Laurence Marks <L-marks at northwestern.edu> wrote: >>> >>> Hard to know exactly. Normally this is because something went wrong >>> earlier (e.g. NaN in files) and did not crash the scf cycle. >>> >>> Is there anything in any of the other error files (cat *.error) ? >>> >>> Did you have a previous unpolarized calculation in the same directory >>> and did not delete the *.broyd* files? >>> >>> Did you use -traceback in the compilation? If you did what does the >>> command "mixer mixer.def" give you? (Sometimes this is more >>> informative.) >>> >>> A segmentation fault like this is normally due to some incorrect >>> arguments being passed to the Intel mkl routines which are hard to get >>> useful information from. >>> >>> Let me know please. >>> >>> On Tue, Mar 12, 2013 at 12:23 PM, David Holec >>> <david.holec at unileoben.ac.at> wrote: >>>> >>>> Dear Wien2k users, >>>> >>>> I am facing an error in the first scf cycle. Unfortunately, I am >>>> unable to find the information that would guide me down to the core of >>>> the problem. I would appreciate any guidance from you! >>>> >>>> It is a spin-polarized calculation of CrN. The error appear at the end >>>> of the first cycle: >>>> >>>> ... >>>> w03 user=271.571 wallclock=17287.2 >>>> 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w >>>>> >>>>> lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w >>>>> lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w >>>>> mixer (17:59:53) Segmentation fault (core dumped) >>>> >>>> 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w >>>> error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def >>>> failed >>>> >>>>> stop error >>>> >>>> >>>> mixer.error is not really helpful: "Error in MIXER" >>>> >>>> Perhaps some hint is in the case.outputm file: >>>> ... >>>> JATOM = 11 J = 2 >>>> ESX = -5.7200202706E+02 OCC = 2.0000000000E+00 2.0000000000E+00 >>>> ESUM,EKIN = -94314.3061676110083 0.000000000000000000E+00 >>>> JATOM = 11 J = 3 >>>> ESX = -4.8320954414E+02 OCC = 2.0000000000E+00 2.0000000000E+00 >>>> ESUM,EKIN = -94886.3081946670136 0.000000000000000000E+00 >>>> JATOM = 11 J = 4 >>>> ESX = -9.5116518730E+02 OCC = 4.0000000000E+00 4.0000000000E+00 >>>> ESUM,EKIN = -95369.5177388110169 0.000000000000000000E+00 >>>> JATOM = 12 J = 1 >>>> ESX = -5. >>>> >>>> The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 >>>> is the last Cr. >>>> >>>> I am not sure whether you need more information to track the problem - >>>> if so, I am happy to share it, of course. >>>> >>>> Perhaps last comment is: I am trying to calculate the N-K energy edge >>>> onset for various magnetic configurations as a difference between the >>>> ground state and excited state with core hole (extra electron in >>>> case.in2 file). Exactly the same settings in non-magnetic case (only >>>> different initial spin given in instgen_lapw for Cr atom (up vs. nm) >>>> and scf invoked by run_lapw instead of runsp_lapw) runs without any >>>> trouble. >>>> >>>> Thanks in advance for you help! >>>> David >>>> -- >>>> Dr. David Holec >>>> Dept. of Physical Metallurgy and Materials Testing >>>> Montanuniversit?t Leoben >>>> Franz-Josef-Strasse 18 >>>> A-8700 Leoben >>>> Austria >>>> tel. +43-(0)3842-4024211 >>>> fax. +43-(0)3842-4024202 >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> >>> >>> -- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> www.numis.northwestern.edu 1-847-491-3996 >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought" >>> Albert Szent-Gyorgi >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien